1-(2-bromophenyl)-2-(3-methylcyclohexyl)sulfonylethanone

C15H19BrO3S — CID 64636006

IUPAC1-(2-bromophenyl)-2-(3-methylcyclohexyl)sulfonylethanone
SMILESCC1CCCC(S(=O)(=O)CC(=O)c2ccccc2Br)C1
InChIInChI=1S/C15H19BrO3S/c1-11-5-4-6-12(9-11)20(18,19)10-15(17)13-7-2-3-8-14(13)16/h2-3,7-8,11-12H,4-6,9-10H2,1H3
InChIKeyONRMBDPGUPJHOU-UHFFFAOYSA-N
MW359.29 g/mol
LogP3.63
Rot. Bonds4

About 1-(2-bromophenyl)-2-(3-methylcyclohexyl)sulfonylethanone

1-(2-bromophenyl)-2-(3-methylcyclohexyl)sulfonylethanone (PubChem CID 64636006) has the molecular formula C15H19BrO3S and a molecular weight of 359.29 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-(3-methylcyclohexyl)sulfonylethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-(3-methylcyclohexyl)sulfonylethanone
PubChem CID64636006
Molecular FormulaC15H19BrO3S
Molecular Weight359.29 g/mol
Exact Mass358.02
IUPAC Name1-(2-bromophenyl)-2-(3-methylcyclohexyl)sulfonylethanone
SMILESCC1CCCC(S(=O)(=O)CC(=O)c2ccccc2Br)C1
InChIInChI=1S/C15H19BrO3S/c1-11-5-4-6-12(9-11)20(18,19)10-15(17)13-7-2-3-8-14(13)16/h2-3,7-8,11-12H,4-6,9-10H2,1H3
InChIKeyONRMBDPGUPJHOU-UHFFFAOYSA-N
XLogP3.63
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chlorothiophen-2-yl)-2-(3-methylcyclohexyl)sulfonylethanone
CID 64635814
1-(2-bromophenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 43219429
ethyl 2-(3-methylcyclohexyl)sulfonylacetate
CID 62720621
1-(2-bromophenyl)-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
CID 2473535
1-(2-bromophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 2392944
1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone
CID 106497076
6-[(3-methylcyclohexyl)sulfonylmethyl]pyridine-2-carboxylic acid
CID 106903841
5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline
CID 114382136
2-[2-(2-bromophenyl)-2-oxoethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513632
1-(2-bromophenyl)-2-[cyclopropylmethyl(methyl)amino]ethanone
CID 60984093
(2-bromophenyl)-(3-methylpiperidin-1-yl)methanone
CID 2842644
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-(3-methylcyclohexyl)sulfonylethanone?
The IUPAC name of 1-(2-bromophenyl)-2-(3-methylcyclohexyl)sulfonylethanone (CID 64636006) is 1-(2-bromophenyl)-2-(3-methylcyclohexyl)sulfonylethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2-(3-methylcyclohexyl)sulfonylethanone?
The canonical SMILES for 1-(2-bromophenyl)-2-(3-methylcyclohexyl)sulfonylethanone is CC1CCCC(S(=O)(=O)CC(=O)c2ccccc2Br)C1.
What is the InChIKey of 1-(2-bromophenyl)-2-(3-methylcyclohexyl)sulfonylethanone?
The InChIKey is ONRMBDPGUPJHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO3S/c1-11-5-4-6-12(9-11)20(18,19)10-15(17)13-7-2-3-8-14(13)16/h2-3,7-8,11-12H,4-6,9-10H2,1H3.
What are the key properties of 1-(2-bromophenyl)-2-(3-methylcyclohexyl)sulfonylethanone?
1-(2-bromophenyl)-2-(3-methylcyclohexyl)sulfonylethanone has a molecular weight of 359.29 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-(3-methylcyclohexyl)sulfonylethanone is sourced from PubChem (CID 64636006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).